tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate

C16H27NO4 — CID 135031111

IUPACtert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C[C@@H]1OC(C)(C)O[C@@H]1C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-8-10-17(14(18)21-15(3,4)5)11-13-12(9-2)19-16(6,7)20-13/h8-9,12-13H,1-2,10-11H2,3-7H3/t12-,13+/m1/s1
InChIKeyPXHMUICBRMIVEL-OLZOCXBDSA-N
MW297.39 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate

tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate (PubChem CID 135031111) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
PubChem CID135031111
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate
SMILESC=CCN(C[C@@H]1OC(C)(C)O[C@@H]1C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-8-10-17(14(18)21-15(3,4)5)11-13-12(9-2)19-16(6,7)20-13/h8-9,12-13H,1-2,10-11H2,3-7H3/t12-,13+/m1/s1
InChIKeyPXHMUICBRMIVEL-OLZOCXBDSA-N
XLogP3.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 45101551
tert-butyl N-but-3-enyl-N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 135030709
tert-butyl (3aS,8Z,9aR)-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 135043356
tert-butyl (3aS,8aR)-2,2-dimethyl-3a,4,6,8a-tetrahydro-[1,3]dioxolo[4,5-c]azepine-5-carboxylate
CID 135043372
tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11484227
tert-butyl N-[(1R)-1-[(4R,5S)-5-ethenyl-2-oxo-1,3-dioxolan-4-yl]-2-methoxyethyl]-N-methylcarbamate
CID 10017736
tert-butyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-N-prop-2-enylcarbamate
CID 11208719
tert-butyl N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]-N-prop-2-enylcarbamate
CID 11426484
tert-butyl N-[(3S,4R)-4-(methoxymethoxy)hexa-1,5-dien-3-yl]-N-prop-2-enylcarbamate
CID 11953602
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 72751537
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
tert-butyl (4S)-4-[(1S,2S)-1,2-bis(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102054130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate (CID 135031111) is tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate is C=CCN(C[C@@H]1OC(C)(C)O[C@@H]1C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate?
The InChIKey is PXHMUICBRMIVEL-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27NO4/c1-8-10-17(14(18)21-15(3,4)5)11-13-12(9-2)19-16(6,7)20-13/h8-9,12-13H,1-2,10-11H2,3-7H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate?
tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate has a molecular weight of 297.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 135031111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).